ID: ALA4795530

Max Phase: Preclinical

Molecular Formula: C31H44N6O3S

Molecular Weight: 580.80

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc(NC2=NC3NCCCC3C(Nc3ccccc3S(=O)(=O)C(C)C)=N2)c(OC(C)C)cc1C1CCNCC1

Standard InChI:  InChI=1S/C31H44N6O3S/c1-19(2)40-27-18-24(22-12-15-32-16-13-22)21(5)17-26(27)35-31-36-29-23(9-8-14-33-29)30(37-31)34-25-10-6-7-11-28(25)41(38,39)20(3)4/h6-7,10-11,17-20,22-23,29,32-33H,8-9,12-16H2,1-5H3,(H2,34,35,36,37)

Standard InChI Key:  ZXAPLYDEQIXKNR-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 580.80

Molecular Weight (Monoisotopic): 580.3196

AlogP: 5.05

#Rotatable Bonds: 7

Polar Surface Area: 116.21

Molecular Species: BASE

HBA: 9

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 10.09

CX LogP: 4.54

CX LogD: 1.95

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.36

Np Likeness Score: -0.61

References

1. Michellys PY,Chen B,Jiang T,Jin Y,Lu W,Marsilje TH,Pei W,Uno T,Zhu X,Wu B,Nguyen TN,Bursulaya B,Lee C,Li N,Kim S,Tuntland T,Liu B,Sun F,Steffy A,Hood T.  (2016)  Design and synthesis of novel selective anaplastic lymphoma kinase inhibitors.,  26  (3.0): [PMID:26750252] [10.1016/j.bmcl.2015.11.049]

Source

Source(1):

• Scientific Literature